MMsINC Database Search


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MMsINC code: MMs02986535

Type: Neutral
Formula: C₁₄H₁₁F₃N₄S

SMILES:

S(Cc1cc(ccc1)C(F)(F)F)c1nc(nc(C)c1C#N)N

InChI:

InChI=1/C14H11F3N4S/c1-8-11(6-18)12(21-13(19)20-8)22-7-9-3-2-4-10(5-9)14(15,16)17/h2-5H,7H2,1H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.878 kcal/mol

Physical Properties
Molecular Weight: 324.33 g/mol	logS: -5.43179	SlogP: 4.1279	Reactive groups: 0

Topological Properties
Globularity: 0.0923385	Sterimol/B1: 3.91196	Sterimol/B2: 4.18383	Sterimol/B3: 4.49203
Sterimol/B4: 6.25509	Sterimol/L: 15.7996

Surface and Volume Properties
Accessible surface: 540.693	Positive charged surface: 261.265	Negative charged surface: 279.428	Volume: 269.375
Hydrophobic surface: 242.765	Hydrophilic surface: 297.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.